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- Journal Article
- A1
- open access
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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- Journal Article
- A1
- open access
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
- A1
- open access
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
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Valence force fields for microporous materials
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Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
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ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
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MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations
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MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
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Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments